3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid

C27H28F3NO4S — CID 22647470

About 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid

3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid (PubChem CID 22647470) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
• PubChem CID: 22647470
• Molecular Formula: C27H28F3NO4S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.17
• IUPAC Name: 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OC(c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CC2)cc1C)C(=O)O
• InChI: InChI=1S/C27H28F3NO4S/c1-4-34-22(26(32)33)14-19-9-12-21(13-15(19)2)35-23(17-5-6-17)24-16(3)31-25(36-24)18-7-10-20(11-8-18)27(28,29)30/h7-13,17,22-23H,4-6,14H2,1-3H3,(H,32,33)
• InChIKey: HYGSUQSSNANIMI-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid (CID 22647470) is 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC(c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CC2)cc1C)C(=O)O.

What is the InChIKey of 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?

The InChIKey is HYGSUQSSNANIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-4-34-22(26(32)33)14-19-9-12-21(13-15(19)2)35-23(17-5-6-17)24-16(3)31-25(36-24)18-7-10-20(11-8-18)27(28,29)30/h7-13,17,22-23H,4-6,14H2,1-3H3,(H,32,33).

What are the key properties of 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid?

3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid has a molecular weight of 519.59 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22647470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).